N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H16N4OS — CID 71910449

IUPACN-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1-c1ncn[nH]1)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H16N4OS/c22-17(15-9-11-5-1-4-8-14(11)23-15)20-13-7-3-2-6-12(13)16-18-10-19-21-16/h2-3,6-7,9-10H,1,4-5,8H2,(H,20,22)(H,18,19,21)
InChIKeyOMJRZGNDFWIURS-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.66
Rot. Bonds3

About N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 71910449) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID71910449
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC NameN-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1-c1ncn[nH]1)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H16N4OS/c22-17(15-9-11-5-1-4-8-14(11)23-15)20-13-7-3-2-6-12(13)16-18-10-19-21-16/h2-3,6-7,9-10H,1,4-5,8H2,(H,20,22)(H,18,19,21)
InChIKeyOMJRZGNDFWIURS-UHFFFAOYSA-N
XLogP3.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-1,2,4-triazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 60659864
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7947687
N-(2-carbamoylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 47008398
N-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7958260
N-(3-hydroxy-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792519
N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60981852
N-(1H-1,2,4-triazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 54883193
N-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 120604384
N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64794010
N-[2-(ethylaminomethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119440726
N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 167966566
N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 51096870

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 71910449) is N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(Nc1ccccc1-c1ncn[nH]1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is OMJRZGNDFWIURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-17(15-9-11-5-1-4-8-14(11)23-15)20-13-7-3-2-6-12(13)16-18-10-19-21-16/h2-3,6-7,9-10H,1,4-5,8H2,(H,20,22)(H,18,19,21).
What are the key properties of N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 324.41 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71910449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).